N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(3S)-oxolan-3-yl]oxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

C25H29NO7 — CID 164524096

About N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(3S)-oxolan-3-yl]oxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(3S)-oxolan-3-yl]oxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 164524096) has the molecular formula C25H29NO7 and a molecular weight of 455.51 g/mol. Its IUPAC name is N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(3S)-oxolan-3-yl]oxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(3S)-oxolan-3-yl]oxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• PubChem CID: 164524096
• Molecular Formula: C25H29NO7
• Molecular Weight: 455.51 g/mol
• Exact Mass: 455.19
• IUPAC Name: N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(3S)-oxolan-3-yl]oxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(O[C@H]3CCOC3)c(=O)cc1[C@@H](NC(C)=O)CC2
• InChI: InChI=1S/C25H29NO7/c1-14(27)26-19-7-5-15-11-22(29-2)24(30-3)25(31-4)23(15)17-6-8-21(20(28)12-18(17)19)33-16-9-10-32-13-16/h6,8,11-12,16,19H,5,7,9-10,13H2,1-4H3,(H,26,27)/t16-,19-/m0/s1
• InChIKey: ZOQJURXOZWNLIN-LPHOPBHVSA-N
• XLogP: 3.03
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.51
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(3S)-oxolan-3-yl]oxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

The IUPAC name of N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(3S)-oxolan-3-yl]oxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 164524096) is N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(3S)-oxolan-3-yl]oxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

What is the SMILES notation for N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(3S)-oxolan-3-yl]oxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

The canonical SMILES for N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(3S)-oxolan-3-yl]oxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(O[C@H]3CCOC3)c(=O)cc1[C@@H](NC(C)=O)CC2.

What is the InChIKey of N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(3S)-oxolan-3-yl]oxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

The InChIKey is ZOQJURXOZWNLIN-LPHOPBHVSA-N. The full InChI is InChI=1S/C25H29NO7/c1-14(27)26-19-7-5-15-11-22(29-2)24(30-3)25(31-4)23(15)17-6-8-21(20(28)12-18(17)19)33-16-9-10-32-13-16/h6,8,11-12,16,19H,5,7,9-10,13H2,1-4H3,(H,26,27)/t16-,19-/m0/s1.

What are the key properties of N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(3S)-oxolan-3-yl]oxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(3S)-oxolan-3-yl]oxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 455.51 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(3S)-oxolan-3-yl]oxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 164524096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).